exercises:2015_cecam_tutorial:forcefields
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exercises:2015_cecam_tutorial:forcefields [2015/09/01 21:39] – mwatkins | exercises:2015_cecam_tutorial:forcefields [2015/09/01 21:42] – mwatkins | ||
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- | Now we can start to equilibriate the system in MD | + | Now we can start to equilibriate the system in MD. Make a new input file as follows, and run it in the same directory (or tell it where the restart file from the minimization is) |
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- | We take the coordinates from previous minimization run using the external restart option in CP2K. Hopefully this works for you and you can explore the MD facilities in the code. | + | We take the coordinates from previous minimization run using the external restart option in CP2K. Hopefully this works for you and you can explore the MD facilities in the code. You'd need to equilibriate for quite some ns before starting production, maybe including some NPT to make sure the box size is correct. |
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exercises/2015_cecam_tutorial/forcefields.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1